ChemSpider 2D Image | lehualide B | C28H36O4

lehualide B

  • Molecular FormulaC28H36O4
  • Average mass436.583 Da
  • Monoisotopic mass436.261353 Da
  • ChemSpider ID9692530

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,3-Dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenyl-2,6,9-undecatrien-1-yl]-4H-pyran-4-on [German] [ACD/IUPAC Name]
2,3-Dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenyl-2,6,9-undecatrien-1-yl]-4H-pyran-4-one [ACD/IUPAC Name]
2,3-Diméthoxy-5-méthyl-6-[(2E,6Z,9E)-3,7,9-triméthyl-11-phényl-2,6,9-undécatrién-1-yl]-4H-pyran-4-one [French] [ACD/IUPAC Name]
4H-Pyran-4-one, 2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenyl-2,6,9-undecatrien-1-yl]- [ACD/Index Name]
lehualide B
2,3-dimethoxy-5-methyl-6-[(2E,6Z,9E)-3,7,9-trimethyl-11-phenylundeca-2,6,9-trien-1-yl]-4H-pyran-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464742/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 262.5±31.5 °C
Index of Refraction: 1.545
Molar Refractivity: 129.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.09
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55494.55
ACD/KOC (pH 5.5): 86599.57
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55494.55
ACD/KOC (pH 7.4): 86599.57
Polar Surface Area: 45 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 410.6±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-011  (Modified Grain method)
    Subcooled liquid VP: 7.51E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001125
       log Kow used: 8.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039796 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.758E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.44  (KowWin est)
  Log Kaw used:  -3.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3128
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1330  (months      )
   Biowin4 (Primary Survey Model) :   3.1028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2605
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3024
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1E-006 Pa (7.51E-009 mm Hg)
  Log Koa (Koawin est  ): 11.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3 
       Octanol/air (Koa) model:  0.181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.4129 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.459 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   140.768753 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.723 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5552
      Log Koc:  3.744 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.839 (BCF = 690.2)
       log Kow used: 8.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      136.3  hours   (5.678 days)
    Half-Life from Model Lake :       1662  hours   (69.24 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00155         0.152        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.68e+003 hr

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